tert-butyl 3-(2-{[1-(3-{[1,3-bis({[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)propanoate

• ChemBase编号: 163223
• 分子式: C51H78N4O21
• 平均质量: 1083.17922
• 单一同位素质量: 1082.51585554
• SMILES: N(CCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@H]1[C@H]2[C@@H]([C@@H]3O[C@@H]1CO3)OC(O2)(C)C)CO[C@H]1[C@H]2[C@@H]([C@@H]3O[C@@H]1CO3)OC(O2)(C)C)C(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@@H](O2)[C@@H]2[C@H]1OC(O2)(C)C
• InChI: InChI=1S/C51H78N4O21/c1-48(2,3)71-34(56)14-15-52-43(58)35(55-47(60)76-49(4,5)6)44(59)53-16-17-61-18-19-62-20-21-63-22-23-64-31-13-11-12-29(24-31)42(57)54-30(25-65-36-32-27-67-45(69-32)40-38(36)72-50(7,8)74-40)26-66-37-33-28-68-46(70-33)41-39(37)73-51(9,10)75-41/h11-13,24,30,32-33,35-41,45-46H,14-23,25-28H2,1-10H3,(H,52,58)(H,53,59)(H,54,57)(H,55,60)/t32-,33-,35?,36-,37-,38+,39+,40+,41+,45-,46-/m1/s1
• InChIKey: LTQVSSCLERLDHZ-PWUSCMKUSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2-{[1-(3-{[1,3-bis({[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)propanoate
• IUPAC传统名: tert-butyl 3-(2-{[1-(3-{[1,3-bis({[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetamido)propanoate
• 别名: tert-Butyl 14-(N-Boc-amino)-1-{3-[1,3-bis(1',6'-anhydro-2',3'-isopropylidine)-β-D-manopyrano-4-yloxy]propan-2-ylcarbamoyl}phenoxy-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate

登记号

• PubChem SID: 162257358
• PubChem CID: 71314351

理论计算性质

• Acid pKa: 12.95463
• 质子受体: 19
• 质子供体: 4
• LogD (pH = 5.5): 1.5308439
• LogD (pH = 7.4): 1.530843
• Log P: 1.5308441
• 摩尔折射率: 261.786 cm^3
• 极化性: 105.06774 Å^3
• 极化表面积: 281.15 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false